Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

• Type: Article in International Scientific Journal
• Date: 2014

Authors

José Fagín (Author) FCUP; Maria Natália Cordeiro (Author) FCUP; José Richard Baptista Gomes (Author) Other

Journal

Title: Journal of Physical Chemistry A

Vol. 118

Pages: 5832-5840

ISSN: 1089-5639

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 85 Citations

Scopus - 85 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

CORDIS: Physical sciences > Chemistry > Computational chemistry

Other information

Authenticus ID: P-009-R2E

DOI: 10.1021/jp411500j

Abstract (EN): We report a comparative periodic density functional theory study of the reaction of water dissociation on five platinum surfaces, e.g., Pt(111) Pt(100), Pt(110), Pt(211), and Pt(321). These surfaces were chosen to study the surface structural effects in the reaction of water dissociation. It was found that water molecules adsorb stronger on surfaces presenting low coordinated atoms in the surface. In the cases of the stepped Pt(110) and kinked Pt(321) surfaces, the activation energy barriers are smaller than the adsorption energies for the water molecule on the corresponding surfaces. Therefore, the calculations suggest that the dissociation reaction will take place preferentially at corner or edge sites on platinum particles with the (110) orientation. The inclusion of the results obtained in this work in previous derived BEP relationships confirms that the adsorption energy of the reaction products arises as the most appropriate descriptor for water dissociation on transition metal surfaces.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 9